3-Ethynylaniline hydrochloride - ≥95% , CAS No.207226-02-6

CAS: 207226-02-6 Cat. No.: E588043 Formule: C₈H₇N·HCl Poids moléculaire: 153.61 Numéro CE: 692-716-0

GRADE & PURITY ≥95%

Synonyms

SCHEMBL1507576 | N854PSB3VU | 3-Ethynylaniline HCl | DTXSID70596526 | 3-Ethynylanilinehydrochloride | AKOS015890563 | 3-ethynylaniline;hydrochloride | CUNYDQJCQAWKLK-UHFFFAOYSA-N | Benzenamine, 3-ethynyl-, hydrochloride (1:1) | 3-Ethynylaniline--hydrogen

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonymes

SCHEMBL1507576 | N854PSB3VU | 3-Ethynylaniline HCl | DTXSID70596526 | 3-Ethynylanilinehydrochloride | AKOS015890563 | 3-ethynylaniline;hydrochloride | CUNYDQJCQAWKLK-UHFFFAOYSA-N | Benzenamine, 3-ethynyl-, hydrochloride (1:1) | 3-Ethynylaniline--hydrogen

Spécifications et pureté

≥95%

Conditions de stockage de stockage

Store at 2-8°C,Argon charged

Expédié en

Wet ice

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Pureté

≥95%

Noms et identifiants

• Pubchem Sid: 508809009
• Sourires canoniques: C#CC1=CC(=CC=C1)N.Cl
• IUPAC Name: 3-ethynylaniline;hydrochloride
• InChIKey: CUNYDQJCQAWKLK-UHFFFAOYSA-N
• INCHI: 1S/C8H7N.ClH/c1-2-7-4-3-5-8(9)6-7;/h1,3-6H,9H2;1H
• Isomères SMILES: C#CC1=CC(=CC=C1)N.Cl
• Poids moléculaire: 153.61
• Reaxy-Rn: 6524595
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=6524595&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Aniline and substituted anilines

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Aniline and substituted anilines
• Intermediate Tree Nodes: Not available
• Direct Parent: Aniline and substituted anilines
• Alternative Parents: Acetylides Primary amines Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aniline or substituted anilines - Acetylide - Organic nitrogen compound - Hydrocarbon derivative - Hydrochloride - Primary amine - Organonitrogen compound - Amine - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aniline and substituted anilines. These are organic compounds containing an aminobenzene moiety.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Propriétés chimiques et physiques

• Poids moléculaire: 153.610 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 153.035 Da
• Monoisotopic Mass: 153.035 Da
• Topological Polar Surface Area: 26.000 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 131.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 2

XLogP3